Home > Compound List > Compound details
300-39-0 molecular structure
click picture or here to close

(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

ChemBase ID: 3058
Molecular Formular: C9H9I2NO3
Molecular Mass: 432.9816
Monoisotopic Mass: 432.86718915
SMILES and InChIs

SMILES:
N[C@@H](Cc1cc(c(c(c1)I)O)I)C(=O)O
Canonical SMILES:
OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N
InChI:
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
InChIKey:
NYPYHUZRZVSYKL-ZETCQYMHSA-N

Cite this record

CBID:3058 http://www.chembase.cn/molecule-3058.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
IUPAC Traditional name
DL-3,5-diiodotyrosine
3,5-diiodotyrosine
Synonyms
3,5-Diiodotyrosine
Diiodotyrosine
3,5-Diiodo-L-tyrosine dihydrate
3,5-Diiodo-4-Hydroxy-β-Phenylalanine
3,5-DIIODO-L-TYROSINE
3,5-Diiodo-4-Hydroxy-beta-Phenylalanine
CAS Number
300-39-0
66-02-4
18835-59-1
EC Number
206-092-0
MDL Number
MFCD00016542
MFCD00150275
Beilstein Number
2218691
PubChem SID
24863801
24893289
46507686
160966504
PubChem CID
9305
6181
Chemspider ID
8946
MeSH Name
Diiodotyrosine
Unique Ingredient Identifier
6L57Q44ZWW
Wikipedia Title
Diiodotyrosine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 0.48031414  H Acceptors
H Donor LogD (pH = 5.5) 0.36174458 
LogD (pH = 7.4) -0.01126826  Log P 0.3690121 
Molar Refractivity 73.8222 cm3 Polarizability 29.323618 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.7  LOG S -2.92 
Solubility (Water) 5.19e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white crystalline expand Show data source
Melting Point
199-201 °C (dec.) expand Show data source
200 °C (dec.)(lit.) expand Show data source
213°C expand Show data source
Optical Rotation
[α]/D +1.2±0.4°, c = 5% in 1 M HCl expand Show data source
[α]20/D +1.2±0.4°, c = 5% in 1 M HCl expand Show data source
[α]20/D +1.5°, c = 4 in 1 M HCl expand Show data source
Storage Condition
0°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98.0% (NT) expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C9H9I2NO3 · 2H2O expand Show data source
Classification
Rare Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205032 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150914 external link
White crystals
DrugBank - DB03374 external link
Item Information
Drug Groups experimental
Description A product from the iodination of MONOIODOTYROSINE. In the biosynthesis of thyroid hormones, diiodotyrosine residues are coupled with other monoiodotyrosine or diiodotyrosine residues to form T4 or T3 thyroid hormones (THYROXINE and TRIIODOTHYRONINE). [PubChem]
Sigma Aldrich - 51783 external link
Application
Intermediate in the biosynthesis and alternative pathways of metabolism1 of thyroid hormones. Substrate for the assay of halogenated tyrosine and thyroid hormone aminotransferase2,3
Sigma Aldrich - D0754 external link
Application
Substrate for the assay of halogenated tyrosine and thyroid hormone aminotransferase.1,2 Intermediate in the biosynthesis and alternative pathways of metabolism of thyroid hormones.3
Sigma Aldrich - 38130 external link
Other Notes
Intermediate in the biosynthesis and alternative pathways of metabolism1 of thyroid hormones. Substrate for the assay of halogenated tyrosine and thyroid hormone aminotransferase2,3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle